Applied Chemometrics for Scientists [Hardcover]

The book introduces most of the basic tools of chemometrics including experimental design, signal analysis, statistical methods for analytical chemistry and multivariate methods. It then discusses a number of important applications including food chemistry, biological pattern recognition, reaction monitoring, optimisation of processes, medical applications.

The book arises from a series of short articles that have been developed over four years on Chemweb (www.chemweb.com).

Preface.

1 Introduction.

1.1 Development of Chemometrics.

1.2 Application Areas.

1.3 How to Use this Book.

1.4 Literature and Other Sources of Information.

References.

2 Experimental Design.

2.1 Why Design Experiments in Chemistry?

2.2 Degrees of Freedom and Sources of Error.

2.3 Analysis of Variance and Interpretation of Errors.

2.4 Matrices, Vectors and the Pseudoinverse.

2.5 Design Matrices.

2.6 Factorial Designs.

2.7 An Example of a Factorial Design.

2.8 Fractional Factorial Designs.

2.9 Plackett–Burman and Taguchi Designs.

2.10 The Application of a Plackett–Burman Design to the Screening of Factors Influencing a Chemical Reaction.

2.11 Central Composite Designs.

2.12 Mixture Designs.

2.13 A Four Component Mixture Design Used to Study Blending of Olive Oils.

2.14 Simplex Optimization.

2.15 Leverage and Confidence in Models.

2.16 Designs for Multivariate Calibration.

References.

3 Statistical Concepts.

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